REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e9n_1_H DATA FIRST_RESID 4 DATA SEQUENCE KIAVVTGATG GMGIEIVKDL SRDHIVYALG RNPEHLAALA EIEGVEPIES DATA SEQUENCE DIVKEVLEEG GVDKLKNLDH VDTLVHAAXX XXXXXXXXXS VAEWHAHLDL DATA SEQUENCE NVIVPAELSR QLLPALRAAS GCVIYINXXX XXXXXXGNTI YAASKHALRG DATA SEQUENCE LADAFRKEEA NNGIRVSTVS PGXXXXXXXX XXXXXXXXXX XXXXXIEPKE DATA SEQUENCE IANAIRFVID AGETTQITNV DVRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.618 176.600 0.031 0.000 0.988 4 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 4 K CB 0.000 32.252 32.500 -0.413 0.000 1.064 5 I N 1.389 122.065 120.570 0.177 0.000 2.465 5 I HA 0.588 4.758 4.170 0.000 0.000 0.291 5 I C -0.683 175.624 176.117 0.317 0.000 1.014 5 I CA -0.771 60.688 61.300 0.264 0.000 1.093 5 I CB 1.868 39.999 38.000 0.218 0.000 1.267 5 I HN 0.766 nan 8.210 nan 0.000 0.431 6 A N 6.059 129.036 122.820 0.260 0.000 2.386 6 A HA 0.821 5.141 4.320 0.000 0.000 0.311 6 A C -1.139 176.513 177.584 0.114 0.000 1.068 6 A CA -0.505 51.582 52.037 0.085 0.000 0.743 6 A CB 1.926 20.806 19.000 -0.200 0.000 1.258 6 A HN 0.394 nan 8.150 nan 0.000 0.429 7 V N 2.085 122.009 119.914 0.017 0.000 2.487 7 V HA 0.576 4.696 4.120 0.000 0.000 0.298 7 V C -0.647 175.400 176.094 -0.079 0.000 1.028 7 V CA -0.477 61.828 62.300 0.009 0.000 0.860 7 V CB 1.499 33.294 31.823 -0.046 0.000 0.991 7 V HN 0.680 nan 8.190 nan 0.000 0.427 8 V N 3.775 123.661 119.914 -0.048 0.000 2.577 8 V HA 0.559 4.679 4.120 0.000 0.000 0.303 8 V C 0.257 176.323 176.094 -0.048 0.000 1.042 8 V CA -0.494 61.758 62.300 -0.080 0.000 0.872 8 V CB 2.278 34.060 31.823 -0.069 0.000 0.998 8 V HN 1.001 nan 8.190 nan 0.000 0.423 9 T N 0.374 114.893 114.554 -0.058 0.000 2.934 9 T HA 0.620 4.970 4.350 0.000 0.000 0.283 9 T C 0.978 175.677 174.700 -0.002 0.000 1.005 9 T CA 0.247 62.340 62.100 -0.011 0.000 1.041 9 T CB 1.514 70.395 68.868 0.021 0.000 1.042 9 T HN 2.065 nan 8.240 nan 0.000 0.505 10 G N 0.345 109.151 108.800 0.010 0.000 2.249 10 G HA2 -0.090 3.870 3.960 0.000 0.000 0.273 10 G HA3 -0.090 3.870 3.960 0.000 0.000 0.273 10 G C 0.938 175.838 174.900 -0.000 0.000 1.036 10 G CA 0.146 45.251 45.100 0.009 0.000 0.824 10 G HN 1.509 nan 8.290 nan 0.000 0.504 11 A N -0.540 122.280 122.820 0.001 0.000 2.125 11 A HA 0.249 4.569 4.320 0.000 0.000 0.219 11 A C 2.372 179.950 177.584 -0.010 0.000 1.156 11 A CA 2.473 54.505 52.037 -0.008 0.000 0.671 11 A CB -0.314 18.685 19.000 -0.001 0.000 0.794 11 A HN 1.607 nan 8.150 nan 0.000 0.459 12 T N -3.695 110.866 114.554 0.011 0.000 3.092 12 T HA 0.430 4.780 4.350 0.000 0.000 0.258 12 T C 0.879 175.573 174.700 -0.010 0.000 1.031 12 T CA 0.352 62.465 62.100 0.021 0.000 0.925 12 T CB 0.089 69.041 68.868 0.141 0.000 1.036 12 T HN 0.372 nan 8.240 nan 0.000 0.544 13 G N 0.226 109.018 108.800 -0.014 0.000 2.599 13 G HA2 0.473 4.433 3.960 0.000 0.000 0.264 13 G HA3 0.473 4.433 3.960 0.000 0.000 0.264 13 G C 1.127 175.989 174.900 -0.062 0.000 1.200 13 G CA -0.335 44.751 45.100 -0.022 0.000 0.896 13 G HN 0.250 nan 8.290 nan 0.000 0.536 14 G N -0.299 108.469 108.800 -0.053 0.000 2.446 14 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 14 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 14 G C 1.795 176.666 174.900 -0.048 0.000 1.168 14 G CA 1.174 46.237 45.100 -0.062 0.000 0.771 14 G HN 0.502 nan 8.290 nan 0.000 0.551 15 M N 0.553 120.136 119.600 -0.028 0.000 2.073 15 M HA -0.073 4.407 4.480 0.000 0.000 0.258 15 M C 2.842 179.124 176.300 -0.030 0.000 1.070 15 M CA 1.837 57.124 55.300 -0.021 0.000 1.103 15 M CB -0.553 32.043 32.600 -0.007 0.000 1.321 15 M HN 0.313 nan 8.290 nan 0.000 0.405 16 G N -0.004 108.777 108.800 -0.032 0.000 2.440 16 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 16 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 16 G C 1.386 176.257 174.900 -0.048 0.000 1.154 16 G CA 0.941 46.020 45.100 -0.036 0.000 0.767 16 G HN 0.437 nan 8.290 nan 0.000 0.552 17 I N 0.561 121.091 120.570 -0.067 0.000 2.163 17 I HA -0.148 4.022 4.170 0.000 0.000 0.243 17 I C 2.748 178.830 176.117 -0.058 0.000 1.085 17 I CA 1.152 62.404 61.300 -0.080 0.000 1.347 17 I CB -0.068 37.851 38.000 -0.135 0.000 1.044 17 I HN 0.094 nan 8.210 nan 0.000 0.408 18 E N 0.590 120.760 120.200 -0.050 0.000 2.106 18 E HA -0.156 4.194 4.350 0.000 0.000 0.192 18 E C 2.288 178.868 176.600 -0.032 0.000 0.984 18 E CA 1.242 57.620 56.400 -0.036 0.000 0.806 18 E CB -0.256 29.427 29.700 -0.028 0.000 0.750 18 E HN 0.538 nan 8.360 nan 0.000 0.458 19 I N 0.563 121.111 120.570 -0.036 0.000 2.226 19 I HA -0.235 3.935 4.170 0.000 0.000 0.245 19 I C 2.388 178.473 176.117 -0.054 0.000 1.100 19 I CA 0.750 62.024 61.300 -0.043 0.000 1.374 19 I CB -0.237 37.734 38.000 -0.048 0.000 1.057 19 I HN -0.073 nan 8.210 nan 0.000 0.413 20 V N 0.819 120.703 119.914 -0.051 0.000 2.358 20 V HA -0.255 3.865 4.120 0.000 0.000 0.246 20 V C 2.386 178.456 176.094 -0.040 0.000 1.047 20 V CA 1.736 64.005 62.300 -0.052 0.000 1.035 20 V CB -0.690 31.107 31.823 -0.044 0.000 0.658 20 V HN 0.378 nan 8.190 nan 0.000 0.452 21 K N 0.052 120.433 120.400 -0.033 0.000 2.103 21 K HA -0.258 4.062 4.320 0.000 0.000 0.207 21 K C 1.921 178.513 176.600 -0.013 0.000 1.048 21 K CA 2.065 58.339 56.287 -0.022 0.000 0.930 21 K CB -0.260 32.227 32.500 -0.021 0.000 0.716 21 K HN 0.577 nan 8.250 nan 0.000 0.444 22 D N 0.741 121.131 120.400 -0.017 0.000 2.120 22 D HA -0.073 4.567 4.640 0.000 0.000 0.202 22 D C 1.819 178.119 176.300 0.000 0.000 0.972 22 D CA 0.698 54.696 54.000 -0.005 0.000 0.837 22 D CB 0.090 40.888 40.800 -0.003 0.000 0.989 22 D HN 0.017 nan 8.370 nan 0.000 0.469 23 L N 0.555 121.755 121.223 -0.038 0.000 2.191 23 L HA -0.098 4.242 4.340 0.000 0.000 0.212 23 L C 2.299 179.194 176.870 0.042 0.000 1.103 23 L CA 1.167 55.967 54.840 -0.067 0.000 0.769 23 L CB -0.631 41.277 42.059 -0.251 0.000 0.908 23 L HN 0.187 nan 8.230 nan 0.000 0.438 24 S N -0.635 115.076 115.700 0.019 0.000 2.603 24 S HA -0.087 4.383 4.470 0.000 0.000 0.229 24 S C 1.847 176.475 174.600 0.048 0.000 0.972 24 S CA 0.231 58.452 58.200 0.035 0.000 0.935 24 S CB -0.272 62.927 63.200 -0.002 0.000 0.769 24 S HN 0.402 nan 8.310 nan 0.000 0.536 25 R N 1.702 122.237 120.500 0.058 0.000 2.092 25 R HA -0.039 4.301 4.340 0.000 0.000 0.231 25 R C 0.899 177.231 176.300 0.054 0.000 1.119 25 R CA 1.583 57.712 56.100 0.047 0.000 0.970 25 R CB -0.187 30.140 30.300 0.044 0.000 0.864 25 R HN 0.713 nan 8.270 nan 0.000 0.440 26 D N -2.352 118.114 120.400 0.110 0.000 2.538 26 D HA 0.062 4.702 4.640 0.000 0.000 0.241 26 D C -0.368 175.901 176.300 -0.052 0.000 1.297 26 D CA -0.231 53.788 54.000 0.033 0.000 0.804 26 D CB -0.079 40.719 40.800 -0.003 0.000 1.122 26 D HN 0.091 nan 8.370 nan 0.000 0.519 27 H N -0.464 118.604 119.070 -0.003 0.000 2.894 27 H HA 0.602 5.158 4.556 0.000 0.000 0.368 27 H C -0.528 174.793 175.328 -0.012 0.000 1.181 27 H CA -0.699 55.351 56.048 0.004 0.000 1.146 27 H CB 1.778 31.548 29.762 0.013 0.000 1.839 27 H HN -0.163 nan 8.280 nan 0.000 0.557 28 I N 1.533 122.178 120.570 0.126 0.000 2.395 28 I HA 0.210 4.380 4.170 0.000 0.000 0.289 28 I C -0.512 175.616 176.117 0.019 0.000 1.023 28 I CA -0.356 60.958 61.300 0.022 0.000 1.350 28 I CB 0.744 38.748 38.000 0.008 0.000 1.409 28 I HN 0.156 nan 8.210 nan 0.000 0.507 29 V N 7.364 127.216 119.914 -0.103 0.000 2.378 29 V HA 0.242 4.362 4.120 0.000 0.000 0.288 29 V C -0.766 175.198 176.094 -0.216 0.000 1.016 29 V CA -0.737 61.519 62.300 -0.073 0.000 0.840 29 V CB 0.920 32.709 31.823 -0.057 0.000 0.994 29 V HN 0.388 nan 8.190 nan 0.000 0.431 30 Y N 3.233 123.527 120.300 -0.010 0.000 2.585 30 Y HA 0.521 5.071 4.550 0.000 0.000 0.354 30 Y C 0.837 176.721 175.900 -0.026 0.000 1.024 30 Y CA -0.215 57.877 58.100 -0.013 0.000 1.321 30 Y CB 0.796 39.250 38.460 -0.010 0.000 1.151 30 Y HN 0.699 nan 8.280 nan 0.000 0.525 31 A N 5.342 128.184 122.820 0.036 0.000 2.260 31 A HA 0.592 4.912 4.320 0.000 0.000 0.312 31 A C -0.937 176.669 177.584 0.037 0.000 1.321 31 A CA -0.617 51.431 52.037 0.020 0.000 0.928 31 A CB -0.077 18.916 19.000 -0.012 0.000 1.158 31 A HN 0.669 nan 8.150 nan 0.000 0.542 32 L N 3.024 124.269 121.223 0.036 0.000 2.264 32 L HA 0.696 5.036 4.340 0.000 0.000 0.289 32 L C 0.834 177.719 176.870 0.025 0.000 1.044 32 L CA 0.763 55.624 54.840 0.035 0.000 0.807 32 L CB 1.423 43.501 42.059 0.032 0.000 1.192 32 L HN 0.839 nan 8.230 nan 0.000 0.425 33 G N 0.973 109.790 108.800 0.029 0.000 2.749 33 G HA2 0.614 4.574 3.960 0.000 0.000 0.300 33 G HA3 0.614 4.574 3.960 0.000 0.000 0.300 33 G C 0.067 174.986 174.900 0.032 0.000 1.352 33 G CA 0.066 45.184 45.100 0.030 0.000 0.789 33 G HN 0.424 nan 8.290 nan 0.000 0.509 34 R N -0.699 119.824 120.500 0.037 0.000 2.146 34 R HA 0.302 4.642 4.340 0.000 0.000 0.206 34 R C 0.958 177.276 176.300 0.029 0.000 1.049 34 R CA 1.012 57.129 56.100 0.030 0.000 1.029 34 R CB -0.755 29.561 30.300 0.026 0.000 0.949 34 R HN 0.572 nan 8.270 nan 0.000 0.471 35 N N 1.377 120.107 118.700 0.050 0.000 2.408 35 N HA 0.121 4.861 4.740 0.000 0.000 0.257 35 N C -2.079 173.434 175.510 0.005 0.000 1.064 35 N CA -2.186 50.877 53.050 0.022 0.000 0.952 35 N CB 2.005 40.533 38.487 0.068 0.000 1.093 35 N HN -0.006 nan 8.380 nan 0.000 0.490 36 P HA -0.007 nan 4.420 nan 0.000 0.220 36 P C 1.044 178.323 177.300 -0.035 0.000 1.152 36 P CA 1.200 64.288 63.100 -0.019 0.000 0.812 36 P CB 0.263 31.950 31.700 -0.021 0.000 0.792 37 E N 0.143 120.285 120.200 -0.097 0.000 2.051 37 E HA -0.260 4.090 4.350 0.000 0.000 0.192 37 E C 1.970 178.532 176.600 -0.064 0.000 0.991 37 E CA 1.381 57.708 56.400 -0.122 0.000 0.799 37 E CB -1.945 27.623 29.700 -0.219 0.000 0.748 37 E HN 0.384 nan 8.360 nan 0.000 0.449 38 H N 0.002 119.070 119.070 -0.004 0.000 2.387 38 H HA 0.099 4.655 4.556 0.000 0.000 0.299 38 H C 2.377 177.700 175.328 -0.008 0.000 1.090 38 H CA 1.248 57.292 56.048 -0.006 0.000 1.332 38 H CB -0.274 29.485 29.762 -0.005 0.000 1.386 38 H HN 0.311 nan 8.280 nan 0.000 0.516 39 L N -0.029 121.261 121.223 0.111 0.000 2.027 39 L HA -0.123 4.217 4.340 0.000 0.000 0.206 39 L C 2.780 179.670 176.870 0.034 0.000 1.074 39 L CA 0.963 55.837 54.840 0.058 0.000 0.745 39 L CB -0.484 41.597 42.059 0.037 0.000 0.898 39 L HN 0.213 nan 8.230 nan 0.000 0.433 40 A N -0.122 122.713 122.820 0.025 0.000 1.978 40 A HA -0.185 4.135 4.320 0.000 0.000 0.220 40 A C 2.473 180.068 177.584 0.019 0.000 1.170 40 A CA 1.766 53.811 52.037 0.013 0.000 0.636 40 A CB -0.587 18.414 19.000 0.002 0.000 0.810 40 A HN 0.438 nan 8.150 nan 0.000 0.448 41 A N -0.185 122.660 122.820 0.041 0.000 1.872 41 A HA 0.027 4.347 4.320 0.000 0.000 0.214 41 A C 2.121 179.721 177.584 0.025 0.000 1.187 41 A CA 1.321 53.383 52.037 0.042 0.000 0.614 41 A CB -0.616 18.433 19.000 0.082 0.000 0.826 41 A HN 0.455 nan 8.150 nan 0.000 0.442 42 L N -0.582 120.657 121.223 0.027 0.000 2.079 42 L HA -0.234 4.106 4.340 0.000 0.000 0.210 42 L C 2.933 179.796 176.870 -0.011 0.000 1.081 42 L CA 1.121 55.963 54.840 0.004 0.000 0.752 42 L CB -0.509 41.551 42.059 0.001 0.000 0.896 42 L HN 0.447 nan 8.230 nan 0.000 0.433 43 A N -0.069 122.746 122.820 -0.009 0.000 2.119 43 A HA -0.103 4.217 4.320 0.000 0.000 0.217 43 A C 2.300 179.872 177.584 -0.020 0.000 1.153 43 A CA 1.411 53.435 52.037 -0.021 0.000 0.692 43 A CB -0.601 18.389 19.000 -0.016 0.000 0.799 43 A HN 0.478 nan 8.150 nan 0.000 0.458 44 E N -0.109 120.085 120.200 -0.011 0.000 2.418 44 E HA 0.186 4.536 4.350 0.000 0.000 0.197 44 E C 0.626 177.218 176.600 -0.014 0.000 1.026 44 E CA 0.548 56.942 56.400 -0.010 0.000 0.862 44 E CB -0.664 29.035 29.700 -0.003 0.000 0.799 44 E HN 0.735 nan 8.360 nan 0.000 0.518 45 I N 1.539 122.099 120.570 -0.018 0.000 2.395 45 I HA 0.406 4.576 4.170 0.000 0.000 0.289 45 I C 0.990 177.091 176.117 -0.027 0.000 1.023 45 I CA -0.458 60.830 61.300 -0.019 0.000 1.350 45 I CB 1.377 39.365 38.000 -0.021 0.000 1.409 45 I HN 0.400 nan 8.210 nan 0.000 0.507 46 E N 4.485 124.672 120.200 -0.022 0.000 2.558 46 E HA 0.307 4.657 4.350 0.000 0.000 0.255 46 E C 1.183 177.762 176.600 -0.036 0.000 0.968 46 E CA 0.324 56.708 56.400 -0.026 0.000 0.939 46 E CB 0.004 29.694 29.700 -0.018 0.000 0.921 46 E HN 1.093 nan 8.360 nan 0.000 0.477 47 G N 0.847 109.617 108.800 -0.050 0.000 2.148 47 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 47 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 47 G C 0.434 175.263 174.900 -0.119 0.000 0.981 47 G CA 0.220 45.277 45.100 -0.072 0.000 0.670 47 G HN 1.351 nan 8.290 nan 0.000 0.528 48 V N 1.443 121.292 119.914 -0.108 0.000 2.432 48 V HA 0.469 4.589 4.120 0.000 0.000 0.275 48 V C -0.053 175.934 176.094 -0.178 0.000 1.043 48 V CA -0.679 61.538 62.300 -0.139 0.000 0.925 48 V CB 1.681 33.454 31.823 -0.083 0.000 0.985 48 V HN 0.278 nan 8.190 nan 0.000 0.466 49 E N 6.965 126.987 120.200 -0.296 0.000 2.055 49 E HA 0.341 4.691 4.350 0.000 0.000 0.274 49 E C -2.551 173.978 176.600 -0.119 0.000 0.949 49 E CA -2.151 54.095 56.400 -0.257 0.000 0.775 49 E CB 1.589 30.986 29.700 -0.505 0.000 1.097 49 E HN 0.423 nan 8.360 nan 0.000 0.404 50 P HA 0.289 nan 4.420 nan 0.000 0.275 50 P C -0.172 177.143 177.300 0.026 0.000 1.227 50 P CA -0.219 62.876 63.100 -0.009 0.000 0.781 50 P CB 0.971 32.669 31.700 -0.004 0.000 0.906 51 I N 1.443 122.038 120.570 0.041 0.000 2.476 51 I HA 0.248 4.418 4.170 0.000 0.000 0.281 51 I C 0.483 176.622 176.117 0.037 0.000 1.040 51 I CA -0.663 60.668 61.300 0.052 0.000 1.094 51 I CB 1.840 39.888 38.000 0.079 0.000 1.219 51 I HN 0.286 nan 8.210 nan 0.000 0.450 52 E N 4.678 124.895 120.200 0.029 0.000 2.290 52 E HA 0.403 4.753 4.350 0.000 0.000 0.277 52 E C -0.770 175.843 176.600 0.022 0.000 1.035 52 E CA 0.074 56.488 56.400 0.023 0.000 0.873 52 E CB 1.117 30.827 29.700 0.017 0.000 1.029 52 E HN 0.538 nan 8.360 nan 0.000 0.419 53 S N 3.709 119.421 115.700 0.020 0.000 2.543 53 S HA 0.102 4.572 4.470 0.000 0.000 0.273 53 S C -1.772 172.837 174.600 0.015 0.000 1.152 53 S CA -0.958 57.253 58.200 0.019 0.000 0.910 53 S CB 1.488 64.701 63.200 0.023 0.000 1.105 53 S HN 0.581 nan 8.310 nan 0.000 0.465 54 D N 4.608 125.015 120.400 0.012 0.000 2.456 54 D HA 0.218 4.858 4.640 0.000 0.000 0.219 54 D C 1.067 177.373 176.300 0.010 0.000 1.126 54 D CA -0.428 53.577 54.000 0.009 0.000 0.890 54 D CB 0.450 41.254 40.800 0.006 0.000 1.025 54 D HN 0.631 nan 8.370 nan 0.000 0.511 55 I N 3.423 123.999 120.570 0.011 0.000 2.353 55 I HA -0.214 3.956 4.170 0.000 0.000 0.248 55 I C 1.646 177.770 176.117 0.011 0.000 1.119 55 I CA 0.644 61.953 61.300 0.014 0.000 1.417 55 I CB 0.473 38.485 38.000 0.020 0.000 1.078 55 I HN 0.233 nan 8.210 nan 0.000 0.421 56 V N 1.783 121.701 119.914 0.007 0.000 2.261 56 V HA -0.306 3.814 4.120 0.000 0.000 0.246 56 V C 3.035 179.132 176.094 0.004 0.000 1.047 56 V CA 2.532 64.835 62.300 0.005 0.000 1.015 56 V CB -1.464 30.361 31.823 0.003 0.000 0.642 56 V HN 0.548 nan 8.190 nan 0.000 0.446 57 K N 0.225 120.627 120.400 0.003 0.000 2.020 57 K HA -0.297 4.023 4.320 0.000 0.000 0.212 57 K C 1.943 178.545 176.600 0.003 0.000 1.050 57 K CA 2.241 58.529 56.287 0.002 0.000 0.929 57 K CB -0.918 31.583 32.500 0.002 0.000 0.714 57 K HN 0.726 nan 8.250 nan 0.000 0.443 58 E N -0.157 120.046 120.200 0.006 0.000 2.072 58 E HA -0.045 4.305 4.350 0.000 0.000 0.190 58 E C 2.206 178.810 176.600 0.007 0.000 0.982 58 E CA 0.968 57.372 56.400 0.007 0.000 0.803 58 E CB -0.048 29.657 29.700 0.009 0.000 0.755 58 E HN 0.266 nan 8.360 nan 0.000 0.453 59 V N 1.446 121.365 119.914 0.009 0.000 2.323 59 V HA -0.201 3.919 4.120 0.000 0.000 0.244 59 V C 2.156 178.253 176.094 0.006 0.000 1.041 59 V CA 1.415 63.720 62.300 0.010 0.000 1.025 59 V CB -0.284 31.548 31.823 0.015 0.000 0.656 59 V HN 0.232 nan 8.190 nan 0.000 0.451 60 L N -0.317 120.909 121.223 0.005 0.000 2.145 60 L HA 0.069 4.409 4.340 0.000 0.000 0.201 60 L C 2.890 179.761 176.870 0.000 0.000 1.075 60 L CA 1.493 56.334 54.840 0.003 0.000 0.773 60 L CB -0.958 41.102 42.059 0.003 0.000 0.936 60 L HN 0.428 nan 8.230 nan 0.000 0.451 61 E N 0.766 120.965 120.200 -0.001 0.000 2.122 61 E HA -0.119 4.231 4.350 0.000 0.000 0.190 61 E C 1.636 178.236 176.600 -0.001 0.000 0.977 61 E CA 0.817 57.215 56.400 -0.003 0.000 0.820 61 E CB -0.299 29.398 29.700 -0.005 0.000 0.770 61 E HN 0.610 nan 8.360 nan 0.000 0.462 62 E N -1.132 119.068 120.200 0.001 0.000 2.451 62 E HA 0.374 4.724 4.350 0.000 0.000 0.194 62 E C 1.002 177.604 176.600 0.002 0.000 1.027 62 E CA 0.063 56.464 56.400 0.002 0.000 0.914 62 E CB 0.679 30.380 29.700 0.003 0.000 1.054 62 E HN 0.531 nan 8.360 nan 0.000 0.461 63 G N 0.684 109.486 108.800 0.003 0.000 2.225 63 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 63 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 63 G C 0.566 175.467 174.900 0.003 0.000 0.988 63 G CA -0.121 44.981 45.100 0.003 0.000 0.625 63 G HN 0.803 nan 8.290 nan 0.000 0.527 64 G N -2.536 106.266 108.800 0.003 0.000 2.361 64 G HA2 0.454 4.414 3.960 0.000 0.000 0.331 64 G HA3 0.454 4.414 3.960 0.000 0.000 0.331 64 G C -0.890 174.011 174.900 0.002 0.000 1.324 64 G CA 0.109 45.210 45.100 0.002 0.000 0.984 64 G HN 1.370 nan 8.290 nan 0.000 0.586 65 V N 1.586 121.499 119.914 -0.002 0.000 2.383 65 V HA 0.314 4.434 4.120 0.000 0.000 0.275 65 V C 1.187 177.279 176.094 -0.004 0.000 1.036 65 V CA -0.151 62.149 62.300 0.001 0.000 0.889 65 V CB 1.433 33.258 31.823 0.004 0.000 0.985 65 V HN 0.781 nan 8.190 nan 0.000 0.459 66 D N 3.320 123.722 120.400 0.003 0.000 2.160 66 D HA -0.204 4.436 4.640 0.000 0.000 0.189 66 D C 1.800 178.101 176.300 0.002 0.000 1.003 66 D CA 1.810 55.812 54.000 0.004 0.000 0.846 66 D CB 0.227 41.033 40.800 0.011 0.000 0.949 66 D HN 0.552 nan 8.370 nan 0.000 0.446 67 K N -0.127 120.281 120.400 0.015 0.000 2.504 67 K HA 0.067 4.387 4.320 0.000 0.000 0.195 67 K C 1.772 178.347 176.600 -0.042 0.000 1.036 67 K CA 0.106 56.409 56.287 0.027 0.000 0.984 67 K CB 0.181 32.734 32.500 0.088 0.000 0.788 67 K HN 0.171 nan 8.250 nan 0.000 0.488 68 L N -0.371 120.809 121.223 -0.072 0.000 2.585 68 L HA 0.053 4.393 4.340 0.000 0.000 0.226 68 L C 1.570 178.369 176.870 -0.118 0.000 1.113 68 L CA 0.271 55.018 54.840 -0.156 0.000 0.876 68 L CB 0.070 42.060 42.059 -0.116 0.000 1.072 68 L HN 0.024 nan 8.230 nan 0.000 0.468 69 K N 0.317 120.678 120.400 -0.065 0.000 2.148 69 K HA -0.052 4.268 4.320 0.000 0.000 0.204 69 K C 1.346 177.922 176.600 -0.040 0.000 1.050 69 K CA 0.933 57.195 56.287 -0.041 0.000 0.942 69 K CB 0.083 32.571 32.500 -0.021 0.000 0.724 69 K HN 0.259 nan 8.250 nan 0.000 0.446 70 N N 0.607 119.281 118.700 -0.044 0.000 2.270 70 N HA 0.063 4.803 4.740 0.000 0.000 0.198 70 N C -0.387 175.102 175.510 -0.036 0.000 1.117 70 N CA 0.150 53.183 53.050 -0.028 0.000 0.845 70 N CB 0.428 38.908 38.487 -0.011 0.000 0.980 70 N HN 0.100 nan 8.380 nan 0.000 0.486 71 L N 1.275 122.452 121.223 -0.078 0.000 2.410 71 L HA 0.057 4.397 4.340 0.000 0.000 0.273 71 L C 1.109 177.967 176.870 -0.020 0.000 1.152 71 L CA -0.008 54.785 54.840 -0.079 0.000 0.855 71 L CB 0.694 42.643 42.059 -0.184 0.000 1.129 71 L HN 0.127 nan 8.230 nan 0.000 0.463 72 D N -1.504 118.919 120.400 0.039 0.000 2.392 72 D HA 0.029 4.669 4.640 0.000 0.000 0.206 72 D C 0.099 176.470 176.300 0.119 0.000 1.046 72 D CA 0.143 54.190 54.000 0.077 0.000 0.865 72 D CB 0.305 41.173 40.800 0.113 0.000 0.969 72 D HN 0.414 nan 8.370 nan 0.000 0.509 73 H N -0.608 118.453 119.070 -0.015 0.000 2.529 73 H HA 0.648 5.204 4.556 0.000 0.000 0.348 73 H C -1.244 174.081 175.328 -0.005 0.000 1.079 73 H CA -0.938 55.108 56.048 -0.002 0.000 1.198 73 H CB 2.130 31.897 29.762 0.010 0.000 1.521 73 H HN -0.158 nan 8.280 nan 0.000 0.514 74 V N 3.985 123.933 119.914 0.056 0.000 2.482 74 V HA 0.115 4.235 4.120 0.000 0.000 0.295 74 V C 0.177 176.311 176.094 0.065 0.000 1.026 74 V CA -0.615 61.720 62.300 0.059 0.000 0.856 74 V CB 1.813 33.637 31.823 0.002 0.000 1.001 74 V HN 0.903 nan 8.190 nan 0.000 0.424 75 D N 2.260 122.733 120.400 0.122 0.000 2.213 75 D HA 0.041 4.681 4.640 0.000 0.000 0.205 75 D C 0.339 176.703 176.300 0.106 0.000 0.961 75 D CA 1.084 55.155 54.000 0.119 0.000 0.853 75 D CB 0.733 41.621 40.800 0.147 0.000 0.967 75 D HN 0.565 nan 8.370 nan 0.000 0.496 76 T N 1.259 115.874 114.554 0.101 0.000 2.937 76 T HA 0.414 4.764 4.350 0.000 0.000 0.297 76 T C -0.905 173.755 174.700 -0.066 0.000 0.991 76 T CA -0.635 61.472 62.100 0.011 0.000 0.990 76 T CB 2.305 71.147 68.868 -0.044 0.000 0.991 76 T HN -0.107 nan 8.240 nan 0.000 0.440 77 L N 4.343 125.493 121.223 -0.121 0.000 2.356 77 L HA 0.845 5.185 4.340 0.000 0.000 0.277 77 L C -1.388 175.274 176.870 -0.348 0.000 0.996 77 L CA -0.609 54.090 54.840 -0.235 0.000 0.822 77 L CB 1.515 43.420 42.059 -0.256 0.000 1.256 77 L HN 0.478 nan 8.230 nan 0.000 0.413 78 V N 4.750 124.446 119.914 -0.364 0.000 2.444 78 V HA 0.421 4.541 4.120 0.000 0.000 0.294 78 V C -0.545 175.336 176.094 -0.354 0.000 1.022 78 V CA -0.592 61.520 62.300 -0.313 0.000 0.850 78 V CB 1.298 33.019 31.823 -0.171 0.000 0.992 78 V HN 0.678 nan 8.190 nan 0.000 0.426 79 H N 4.442 123.417 119.070 -0.159 0.000 2.787 79 H HA 0.503 5.059 4.556 0.000 0.000 0.275 79 H C 0.513 175.818 175.328 -0.039 0.000 1.183 79 H CA 0.098 56.087 56.048 -0.097 0.000 1.290 79 H CB 1.499 31.201 29.762 -0.101 0.000 1.438 79 H HN 0.758 nan 8.280 nan 0.000 0.487 80 A N 2.605 125.452 122.820 0.045 0.000 2.545 80 A HA 0.469 4.789 4.320 0.000 0.000 0.263 80 A C 1.376 178.978 177.584 0.030 0.000 1.202 80 A CA 0.148 52.204 52.037 0.031 0.000 0.959 80 A CB 0.337 19.337 19.000 -0.000 0.000 1.124 80 A HN 0.634 nan 8.150 nan 0.000 0.543 94 V N 2.807 122.855 119.914 0.224 0.000 2.490 94 V HA -0.076 4.044 4.120 0.000 0.000 0.250 94 V C 2.767 178.999 176.094 0.229 0.000 1.061 94 V CA 2.189 64.607 62.300 0.197 0.000 1.064 94 V CB -0.957 30.928 31.823 0.103 0.000 0.670 94 V HN 0.601 nan 8.190 nan 0.000 0.461 95 A N -0.491 122.461 122.820 0.220 0.000 1.929 95 A HA -0.205 4.115 4.320 0.000 0.000 0.216 95 A C 2.278 179.989 177.584 0.212 0.000 1.176 95 A CA 1.622 53.795 52.037 0.228 0.000 0.628 95 A CB -0.374 18.715 19.000 0.149 0.000 0.816 95 A HN 0.593 nan 8.150 nan 0.000 0.444 96 E N -1.555 118.749 120.200 0.173 0.000 2.208 96 E HA -0.184 4.166 4.350 0.000 0.000 0.193 96 E C 1.651 178.343 176.600 0.154 0.000 0.988 96 E CA 0.686 57.173 56.400 0.145 0.000 0.828 96 E CB -0.170 29.568 29.700 0.062 0.000 0.763 96 E HN 0.786 nan 8.360 nan 0.000 0.478 97 W N 0.316 121.639 121.300 0.038 0.000 2.355 97 W HA -0.166 4.494 4.660 0.000 0.000 0.309 97 W C 2.463 178.981 176.519 -0.002 0.000 1.206 97 W CA 1.193 58.521 57.345 -0.028 0.000 1.284 97 W CB -0.138 29.225 29.460 -0.162 0.000 1.145 97 W HN 0.251 nan 8.180 nan 0.000 0.502 98 H N -0.821 118.434 119.070 0.307 0.000 2.389 98 H HA -0.031 4.525 4.556 0.000 0.000 0.299 98 H C 2.151 177.556 175.328 0.128 0.000 1.081 98 H CA 1.687 57.846 56.048 0.186 0.000 1.345 98 H CB -0.921 28.916 29.762 0.125 0.000 1.393 98 H HN 0.176 nan 8.280 nan 0.000 0.520 99 A N 0.857 123.817 122.820 0.233 0.000 1.873 99 A HA -0.178 4.142 4.320 0.000 0.000 0.215 99 A C 2.172 179.768 177.584 0.019 0.000 1.186 99 A CA 1.318 53.411 52.037 0.093 0.000 0.616 99 A CB -0.594 18.434 19.000 0.047 0.000 0.823 99 A HN 0.439 nan 8.150 nan 0.000 0.442 100 H N -0.387 118.711 119.070 0.048 0.000 2.333 100 H HA 0.012 4.568 4.556 0.000 0.000 0.302 100 H C 2.155 177.500 175.328 0.028 0.000 1.075 100 H CA 1.712 57.763 56.048 0.005 0.000 1.348 100 H CB -0.200 29.519 29.762 -0.072 0.000 1.393 100 H HN 0.383 nan 8.280 nan 0.000 0.509 101 L N 0.517 121.857 121.223 0.194 0.000 2.046 101 L HA -0.194 4.146 4.340 0.000 0.000 0.208 101 L C 2.229 179.161 176.870 0.103 0.000 1.077 101 L CA 1.081 56.014 54.840 0.156 0.000 0.747 101 L CB -0.383 41.804 42.059 0.214 0.000 0.896 101 L HN 0.152 nan 8.230 nan 0.000 0.432 102 D N 0.207 120.674 120.400 0.112 0.000 2.087 102 D HA -0.219 4.421 4.640 0.000 0.000 0.192 102 D C 2.069 178.385 176.300 0.027 0.000 0.993 102 D CA 1.355 55.396 54.000 0.069 0.000 0.828 102 D CB -0.244 40.598 40.800 0.070 0.000 0.968 102 D HN 0.146 nan 8.370 nan 0.000 0.448 103 L N 0.506 121.733 121.223 0.006 0.000 2.109 103 L HA -0.017 4.323 4.340 0.000 0.000 0.207 103 L C 1.539 178.402 176.870 -0.012 0.000 1.086 103 L CA 1.381 56.210 54.840 -0.017 0.000 0.760 103 L CB -0.114 41.910 42.059 -0.058 0.000 0.910 103 L HN -0.076 nan 8.230 nan 0.000 0.437 104 N N -1.580 117.117 118.700 -0.004 0.000 2.395 104 N HA 0.024 4.764 4.740 0.000 0.000 0.175 104 N C 1.408 176.906 175.510 -0.021 0.000 1.029 104 N CA 1.290 54.338 53.050 -0.002 0.000 0.897 104 N CB 0.630 39.129 38.487 0.019 0.000 0.991 104 N HN 0.264 nan 8.380 nan 0.000 0.441 105 V N 0.401 120.305 119.914 -0.017 0.000 2.950 105 V HA 0.173 4.293 4.120 0.000 0.000 0.231 105 V C 2.018 178.080 176.094 -0.054 0.000 1.205 105 V CA 0.167 62.442 62.300 -0.042 0.000 1.239 105 V CB 0.086 31.902 31.823 -0.011 0.000 1.050 105 V HN -0.032 nan 8.190 nan 0.000 0.498 106 I N 0.339 120.898 120.570 -0.019 0.000 2.353 106 I HA -0.134 4.036 4.170 0.000 0.000 0.248 106 I C 2.378 178.473 176.117 -0.036 0.000 1.119 106 I CA 0.997 62.285 61.300 -0.020 0.000 1.417 106 I CB -0.400 37.607 38.000 0.012 0.000 1.078 106 I HN 0.120 nan 8.210 nan 0.000 0.421 107 V N 1.661 121.557 119.914 -0.030 0.000 2.295 107 V HA -0.162 3.958 4.120 0.000 0.000 0.246 107 V C -0.219 175.828 176.094 -0.078 0.000 1.049 107 V CA 2.258 64.541 62.300 -0.028 0.000 1.024 107 V CB -1.754 30.068 31.823 -0.002 0.000 0.648 107 V HN 0.303 nan 8.190 nan 0.000 0.447 108 P HA -0.122 nan 4.420 nan 0.000 0.216 108 P C 1.704 178.804 177.300 -0.333 0.000 1.153 108 P CA 1.936 64.726 63.100 -0.517 0.000 0.848 108 P CB -0.162 31.258 31.700 -0.467 0.000 0.787 109 A N -0.004 122.694 122.820 -0.203 0.000 1.883 109 A HA -0.251 4.069 4.320 0.000 0.000 0.217 109 A C 2.344 179.859 177.584 -0.116 0.000 1.186 109 A CA 2.224 54.155 52.037 -0.177 0.000 0.624 109 A CB -1.281 17.649 19.000 -0.117 0.000 0.822 109 A HN 0.180 nan 8.150 nan 0.000 0.444 110 E N -0.782 119.379 120.200 -0.065 0.000 2.170 110 E HA -0.041 4.309 4.350 0.000 0.000 0.191 110 E C 1.745 178.342 176.600 -0.004 0.000 0.981 110 E CA 0.750 57.136 56.400 -0.023 0.000 0.830 110 E CB -0.300 29.394 29.700 -0.010 0.000 0.775 110 E HN 0.364 nan 8.360 nan 0.000 0.470 111 L N 0.261 121.489 121.223 0.008 0.000 2.056 111 L HA -0.079 4.261 4.340 0.000 0.000 0.207 111 L C 2.058 178.967 176.870 0.065 0.000 1.078 111 L CA 1.983 56.858 54.840 0.058 0.000 0.749 111 L CB -0.729 41.409 42.059 0.131 0.000 0.901 111 L HN 0.077 nan 8.230 nan 0.000 0.433 112 S N -0.377 115.347 115.700 0.040 0.000 2.356 112 S HA -0.211 4.259 4.470 0.000 0.000 0.223 112 S C 2.051 176.685 174.600 0.056 0.000 1.032 112 S CA 1.325 59.528 58.200 0.005 0.000 1.005 112 S CB -0.511 62.522 63.200 -0.279 0.000 0.867 112 S HN 0.461 nan 8.310 nan 0.000 0.449 113 R N 1.262 121.783 120.500 0.034 0.000 2.096 113 R HA -0.184 4.156 4.340 0.000 0.000 0.240 113 R C 2.312 178.651 176.300 0.066 0.000 1.139 113 R CA 1.815 57.969 56.100 0.090 0.000 0.952 113 R CB -0.326 30.012 30.300 0.064 0.000 0.854 113 R HN 0.492 nan 8.270 nan 0.000 0.436 114 Q N -0.138 119.686 119.800 0.039 0.000 2.226 114 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 114 Q C 1.797 177.810 176.000 0.021 0.000 0.975 114 Q CA 1.089 56.907 55.803 0.025 0.000 0.866 114 Q CB 0.096 28.842 28.738 0.014 0.000 0.915 114 Q HN 0.399 nan 8.270 nan 0.000 0.440 115 L N -0.113 121.129 121.223 0.030 0.000 2.607 115 L HA 0.000 4.340 4.340 0.000 0.000 0.228 115 L C 1.438 178.330 176.870 0.037 0.000 1.123 115 L CA -0.371 54.479 54.840 0.017 0.000 0.890 115 L CB 0.061 42.120 42.059 0.001 0.000 1.103 115 L HN 0.218 nan 8.230 nan 0.000 0.468 116 L N 1.350 122.615 121.223 0.071 0.000 2.010 116 L HA -0.179 4.161 4.340 0.000 0.000 0.219 116 L C -0.234 176.653 176.870 0.029 0.000 1.077 116 L CA 2.512 57.405 54.840 0.087 0.000 0.773 116 L CB -1.650 40.472 42.059 0.105 0.000 0.892 116 L HN 0.163 nan 8.230 nan 0.000 0.436 117 P HA -0.091 nan 4.420 nan 0.000 0.217 117 P C 1.536 178.807 177.300 -0.047 0.000 1.150 117 P CA 1.840 64.930 63.100 -0.016 0.000 0.832 117 P CB -0.134 31.560 31.700 -0.011 0.000 0.787 118 A N -0.591 122.202 122.820 -0.045 0.000 1.930 118 A HA -0.133 4.187 4.320 0.000 0.000 0.217 118 A C 2.205 179.726 177.584 -0.105 0.000 1.175 118 A CA 1.358 53.349 52.037 -0.077 0.000 0.627 118 A CB -1.637 17.337 19.000 -0.044 0.000 0.815 118 A HN 0.115 nan 8.150 nan 0.000 0.443 119 L N -1.162 120.033 121.223 -0.048 0.000 2.072 119 L HA -0.138 4.202 4.340 0.000 0.000 0.205 119 L C 2.837 179.673 176.870 -0.057 0.000 1.079 119 L CA 1.312 56.135 54.840 -0.028 0.000 0.752 119 L CB -0.401 41.682 42.059 0.041 0.000 0.906 119 L HN 0.312 nan 8.230 nan 0.000 0.436 120 R N -0.051 120.416 120.500 -0.056 0.000 2.066 120 R HA -0.086 4.254 4.340 0.000 0.000 0.232 120 R C 2.481 178.711 176.300 -0.117 0.000 1.131 120 R CA 1.248 57.307 56.100 -0.068 0.000 0.955 120 R CB -0.608 29.663 30.300 -0.048 0.000 0.851 120 R HN 0.319 nan 8.270 nan 0.000 0.432 121 A N 1.402 124.121 122.820 -0.169 0.000 1.917 121 A HA -0.156 4.164 4.320 0.000 0.000 0.219 121 A C 2.272 179.598 177.584 -0.431 0.000 1.182 121 A CA 1.901 53.773 52.037 -0.274 0.000 0.633 121 A CB -0.638 18.172 19.000 -0.315 0.000 0.819 121 A HN 0.417 nan 8.150 nan 0.000 0.448 122 A N -1.376 121.168 122.820 -0.460 0.000 2.208 122 A HA 0.347 4.667 4.320 0.000 0.000 0.209 122 A C 1.205 178.746 177.584 -0.073 0.000 1.161 122 A CA 1.001 52.863 52.037 -0.290 0.000 0.782 122 A CB -0.674 18.245 19.000 -0.135 0.000 0.816 122 A HN 1.009 nan 8.150 nan 0.000 0.477 123 S N -0.748 114.909 115.700 -0.072 0.000 3.491 123 S HA -0.143 4.327 4.470 0.000 0.000 0.371 123 S C 0.854 175.449 174.600 -0.009 0.000 0.980 123 S CA 0.408 58.590 58.200 -0.031 0.000 1.204 123 S CB -1.870 61.321 63.200 -0.016 0.000 0.915 123 S HN 1.250 nan 8.310 nan 0.000 0.482 124 G N -0.552 108.245 108.800 -0.005 0.000 2.525 124 G HA2 0.513 4.473 3.960 0.000 0.000 0.287 124 G HA3 0.513 4.473 3.960 0.000 0.000 0.287 124 G C -0.002 174.914 174.900 0.027 0.000 1.350 124 G CA 0.003 45.115 45.100 0.020 0.000 1.039 124 G HN 0.826 nan 8.290 nan 0.000 0.513 125 C N -0.511 118.809 119.300 0.033 0.000 2.455 125 C HA 0.734 5.194 4.460 0.000 0.000 0.320 125 C C -0.382 174.619 174.990 0.018 0.000 1.226 125 C CA -0.514 58.524 59.018 0.034 0.000 1.569 125 C CB 0.535 28.289 27.740 0.024 0.000 2.200 125 C HN 0.466 nan 8.230 nan 0.000 0.491 126 V N 7.044 126.986 119.914 0.046 0.000 2.417 126 V HA 0.543 4.663 4.120 0.000 0.000 0.291 126 V C -0.199 175.839 176.094 -0.095 0.000 1.024 126 V CA -0.238 62.035 62.300 -0.044 0.000 0.861 126 V CB 1.465 33.329 31.823 0.068 0.000 0.985 126 V HN 0.760 nan 8.190 nan 0.000 0.436 127 I N 4.851 125.292 120.570 -0.215 0.000 2.436 127 I HA 0.468 4.638 4.170 0.000 0.000 0.289 127 I C -1.316 174.681 176.117 -0.201 0.000 1.010 127 I CA -0.642 60.588 61.300 -0.116 0.000 1.098 127 I CB 1.888 39.858 38.000 -0.049 0.000 1.266 127 I HN 0.499 nan 8.210 nan 0.000 0.434 128 Y N 5.843 126.214 120.300 0.119 0.000 2.331 128 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 128 Y C 0.091 176.024 175.900 0.054 0.000 0.976 128 Y CA -1.043 57.119 58.100 0.104 0.000 1.137 128 Y CB 1.112 39.596 38.460 0.041 0.000 1.172 128 Y HN 0.277 nan 8.280 nan 0.000 0.478 129 I N 3.866 124.535 120.570 0.164 0.000 2.347 129 I HA 0.072 4.242 4.170 0.000 0.000 0.294 129 I C 0.298 176.465 176.117 0.083 0.000 1.090 129 I CA -0.339 61.020 61.300 0.099 0.000 1.314 129 I CB -0.536 37.501 38.000 0.062 0.000 1.423 129 I HN 0.684 nan 8.210 nan 0.000 0.503 141 N N 0.493 119.116 118.700 -0.129 0.000 2.061 141 N HA -0.129 4.611 4.740 0.000 0.000 0.193 141 N C 2.312 177.811 175.510 -0.020 0.000 1.030 141 N CA 1.920 54.920 53.050 -0.083 0.000 0.856 141 N CB -0.205 38.249 38.487 -0.055 0.000 1.023 141 N HN 0.525 nan 8.380 nan 0.000 0.424 142 T N 1.167 115.694 114.554 -0.045 0.000 2.759 142 T HA 0.024 4.374 4.350 0.000 0.000 0.269 142 T C 2.002 176.598 174.700 -0.174 0.000 1.042 142 T CA 0.679 62.778 62.100 -0.002 0.000 1.140 142 T CB -0.103 68.819 68.868 0.090 0.000 0.864 142 T HN 0.149 nan 8.240 nan 0.000 0.455 143 I N -0.620 119.638 120.570 -0.520 0.000 2.406 143 I HA -0.041 4.129 4.170 0.000 0.000 0.249 143 I C 2.030 177.859 176.117 -0.480 0.000 1.122 143 I CA 0.953 61.649 61.300 -1.007 0.000 1.431 143 I CB -0.269 37.060 38.000 -1.118 0.000 1.087 143 I HN 0.278 nan 8.210 nan 0.000 0.424 144 Y N 1.585 121.636 120.300 -0.415 0.000 2.220 144 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 144 Y C 2.503 178.324 175.900 -0.133 0.000 1.129 144 Y CA 1.427 59.364 58.100 -0.272 0.000 1.161 144 Y CB -0.173 38.148 38.460 -0.230 0.000 0.997 144 Y HN 0.086 nan 8.280 nan 0.000 0.522 145 A N 0.662 123.546 122.820 0.106 0.000 1.877 145 A HA -0.107 4.213 4.320 0.000 0.000 0.216 145 A C 2.378 180.051 177.584 0.148 0.000 1.186 145 A CA 1.838 53.958 52.037 0.137 0.000 0.620 145 A CB -1.494 17.630 19.000 0.206 0.000 0.822 145 A HN 0.609 nan 8.150 nan 0.000 0.443 146 A N 0.194 123.076 122.820 0.104 0.000 1.898 146 A HA -0.061 4.259 4.320 0.000 0.000 0.216 146 A C 2.457 180.100 177.584 0.098 0.000 1.181 146 A CA 2.217 54.355 52.037 0.169 0.000 0.620 146 A CB -0.845 18.357 19.000 0.336 0.000 0.819 146 A HN 0.761 nan 8.150 nan 0.000 0.442 147 S N 0.674 116.365 115.700 -0.014 0.000 2.387 147 S HA -0.169 4.301 4.470 0.000 0.000 0.226 147 S C 1.886 176.426 174.600 -0.101 0.000 1.026 147 S CA 1.282 59.463 58.200 -0.033 0.000 0.972 147 S CB -0.361 62.817 63.200 -0.037 0.000 0.814 147 S HN 0.790 nan 8.310 nan 0.000 0.477 148 K N 1.572 121.838 120.400 -0.223 0.000 2.057 148 K HA -0.164 4.156 4.320 0.000 0.000 0.206 148 K C 1.854 178.309 176.600 -0.243 0.000 1.050 148 K CA 1.682 57.790 56.287 -0.299 0.000 0.935 148 K CB -0.525 31.674 32.500 -0.502 0.000 0.715 148 K HN 0.456 nan 8.250 nan 0.000 0.439 149 H N 0.153 119.170 119.070 -0.087 0.000 2.389 149 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 149 H C 2.124 177.422 175.328 -0.050 0.000 1.081 149 H CA 1.661 57.679 56.048 -0.050 0.000 1.345 149 H CB -0.029 29.720 29.762 -0.022 0.000 1.393 149 H HN 0.465 nan 8.280 nan 0.000 0.520 150 A N 0.752 123.614 122.820 0.071 0.000 1.877 150 A HA -0.157 4.163 4.320 0.000 0.000 0.216 150 A C 2.258 179.813 177.584 -0.049 0.000 1.186 150 A CA 1.550 53.599 52.037 0.021 0.000 0.620 150 A CB -0.818 18.203 19.000 0.035 0.000 0.822 150 A HN 0.363 nan 8.150 nan 0.000 0.443 151 L N -0.369 120.805 121.223 -0.083 0.000 2.012 151 L HA -0.165 4.175 4.340 0.000 0.000 0.210 151 L C 2.420 179.173 176.870 -0.196 0.000 1.073 151 L CA 2.572 57.319 54.840 -0.155 0.000 0.748 151 L CB -0.529 41.452 42.059 -0.130 0.000 0.891 151 L HN 0.378 nan 8.230 nan 0.000 0.431 152 R N 0.056 120.481 120.500 -0.126 0.000 2.081 152 R HA -0.062 4.278 4.340 0.000 0.000 0.235 152 R C 2.168 178.424 176.300 -0.073 0.000 1.131 152 R CA 1.688 57.731 56.100 -0.096 0.000 0.960 152 R CB -1.376 28.890 30.300 -0.058 0.000 0.856 152 R HN 0.486 nan 8.270 nan 0.000 0.436 153 G N 0.668 109.442 108.800 -0.043 0.000 2.404 153 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 153 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 153 G C 1.320 176.185 174.900 -0.058 0.000 1.174 153 G CA 0.785 45.869 45.100 -0.026 0.000 0.780 153 G HN 0.373 nan 8.290 nan 0.000 0.537 154 L N 1.652 122.808 121.223 -0.111 0.000 1.990 154 L HA 0.000 4.340 4.340 0.000 0.000 0.213 154 L C 3.016 179.771 176.870 -0.191 0.000 1.072 154 L CA 2.528 57.275 54.840 -0.156 0.000 0.755 154 L CB -0.968 40.942 42.059 -0.249 0.000 0.889 154 L HN 0.243 nan 8.230 nan 0.000 0.432 155 A N -0.648 121.958 122.820 -0.357 0.000 1.865 155 A HA -0.253 4.067 4.320 0.000 0.000 0.217 155 A C 2.028 179.613 177.584 0.001 0.000 1.191 155 A CA 2.082 53.927 52.037 -0.320 0.000 0.623 155 A CB -1.064 17.729 19.000 -0.345 0.000 0.826 155 A HN 0.606 nan 8.150 nan 0.000 0.444 156 D N -0.188 120.205 120.400 -0.012 0.000 2.178 156 D HA -0.002 4.638 4.640 0.000 0.000 0.202 156 D C 2.117 178.444 176.300 0.044 0.000 0.974 156 D CA 1.436 55.453 54.000 0.029 0.000 0.841 156 D CB -0.347 40.463 40.800 0.016 0.000 0.953 156 D HN 0.454 nan 8.370 nan 0.000 0.478 157 A N 0.046 122.893 122.820 0.045 0.000 1.970 157 A HA -0.072 4.248 4.320 0.000 0.000 0.216 157 A C 1.975 179.620 177.584 0.102 0.000 1.170 157 A CA 0.391 52.461 52.037 0.056 0.000 0.645 157 A CB -0.739 18.287 19.000 0.044 0.000 0.816 157 A HN 0.178 nan 8.150 nan 0.000 0.447 158 F N 0.943 120.885 119.950 -0.013 0.000 2.134 158 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 158 F C 2.306 178.133 175.800 0.046 0.000 1.097 158 F CA 1.877 59.894 58.000 0.027 0.000 1.264 158 F CB -0.308 38.727 39.000 0.059 0.000 1.001 158 F HN 0.236 nan 8.300 nan 0.000 0.479 159 R N 0.591 121.141 120.500 0.083 0.000 2.096 159 R HA -0.229 4.111 4.340 0.000 0.000 0.240 159 R C 2.222 178.476 176.300 -0.077 0.000 1.139 159 R CA 2.192 58.285 56.100 -0.012 0.000 0.952 159 R CB -0.263 30.073 30.300 0.059 0.000 0.854 159 R HN 0.271 nan 8.270 nan 0.000 0.436 160 K N 0.054 120.429 120.400 -0.042 0.000 2.057 160 K HA -0.125 4.195 4.320 0.000 0.000 0.206 160 K C 2.080 178.633 176.600 -0.078 0.000 1.050 160 K CA 1.726 57.985 56.287 -0.046 0.000 0.935 160 K CB -0.039 32.451 32.500 -0.017 0.000 0.715 160 K HN 0.339 nan 8.250 nan 0.000 0.439 161 E N 0.477 120.615 120.200 -0.104 0.000 2.153 161 E HA -0.160 4.190 4.350 0.000 0.000 0.194 161 E C 1.342 177.833 176.600 -0.181 0.000 0.988 161 E CA 0.882 57.209 56.400 -0.121 0.000 0.811 161 E CB 0.204 29.839 29.700 -0.108 0.000 0.746 161 E HN 0.224 nan 8.360 nan 0.000 0.466 162 E N -0.589 119.434 120.200 -0.295 0.000 2.498 162 E HA 0.136 4.486 4.350 0.000 0.000 0.203 162 E C 1.543 178.034 176.600 -0.182 0.000 1.013 162 E CA 0.204 56.425 56.400 -0.298 0.000 0.927 162 E CB 0.620 29.990 29.700 -0.551 0.000 1.012 162 E HN 0.159 nan 8.360 nan 0.000 0.482 163 A N 1.882 124.620 122.820 -0.137 0.000 1.892 163 A HA -0.250 4.070 4.320 0.000 0.000 0.218 163 A C 1.835 179.382 177.584 -0.062 0.000 1.188 163 A CA 1.876 53.864 52.037 -0.082 0.000 0.631 163 A CB -0.823 18.142 19.000 -0.057 0.000 0.822 163 A HN 0.279 nan 8.150 nan 0.000 0.447 164 N N -0.002 118.662 118.700 -0.059 0.000 2.550 164 N HA -0.046 4.694 4.740 0.000 0.000 0.186 164 N C 0.446 175.928 175.510 -0.048 0.000 1.110 164 N CA 0.445 53.468 53.050 -0.045 0.000 0.912 164 N CB -0.015 38.450 38.487 -0.037 0.000 0.968 164 N HN 0.417 nan 8.380 nan 0.000 0.448 165 N N 0.098 118.759 118.700 -0.064 0.000 2.270 165 N HA 0.079 4.819 4.740 0.000 0.000 0.198 165 N C 0.909 176.387 175.510 -0.053 0.000 1.117 165 N CA 0.363 53.377 53.050 -0.060 0.000 0.845 165 N CB 0.748 39.192 38.487 -0.073 0.000 0.980 165 N HN 0.239 nan 8.380 nan 0.000 0.486 166 G N 0.994 109.764 108.800 -0.049 0.000 2.143 166 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 166 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 166 G C -0.036 174.842 174.900 -0.037 0.000 0.991 166 G CA -0.114 44.964 45.100 -0.037 0.000 0.689 166 G HN 0.330 nan 8.290 nan 0.000 0.522 167 I N 0.354 120.892 120.570 -0.053 0.000 2.359 167 I HA 0.458 4.628 4.170 0.000 0.000 0.294 167 I C 0.817 176.918 176.117 -0.028 0.000 0.987 167 I CA -0.791 60.486 61.300 -0.038 0.000 1.225 167 I CB 1.239 39.203 38.000 -0.060 0.000 1.366 167 I HN 0.010 nan 8.210 nan 0.000 0.466 168 R N 4.630 125.138 120.500 0.013 0.000 2.474 168 R HA 0.742 5.082 4.340 0.000 0.000 0.295 168 R C -1.239 175.113 176.300 0.085 0.000 0.980 168 R CA -0.722 55.397 56.100 0.031 0.000 0.934 168 R CB 2.188 32.500 30.300 0.020 0.000 1.101 168 R HN 0.330 nan 8.270 nan 0.000 0.469 169 V N 1.321 121.302 119.914 0.112 0.000 2.656 169 V HA 0.444 4.564 4.120 0.000 0.000 0.307 169 V C -0.516 175.687 176.094 0.181 0.000 1.051 169 V CA -0.570 61.858 62.300 0.212 0.000 0.893 169 V CB 2.108 34.117 31.823 0.311 0.000 0.999 169 V HN 0.731 nan 8.190 nan 0.000 0.426 170 S N 1.928 117.754 115.700 0.210 0.000 2.549 170 S HA 0.822 5.292 4.470 0.000 0.000 0.280 170 S C -0.426 174.310 174.600 0.227 0.000 1.109 170 S CA -0.552 57.747 58.200 0.166 0.000 0.905 170 S CB 2.122 65.383 63.200 0.102 0.000 1.081 170 S HN 0.991 nan 8.310 nan 0.000 0.477 171 T N -0.328 114.330 114.554 0.174 0.000 2.841 171 T HA 0.738 5.088 4.350 0.000 0.000 0.283 171 T C -0.903 173.866 174.700 0.115 0.000 1.000 171 T CA -0.686 61.514 62.100 0.166 0.000 0.977 171 T CB 1.225 70.164 68.868 0.119 0.000 0.979 171 T HN 0.272 nan 8.240 nan 0.000 0.446 172 V N 2.962 122.938 119.914 0.104 0.000 2.370 172 V HA 0.519 4.639 4.120 0.000 0.000 0.283 172 V C -0.035 176.091 176.094 0.054 0.000 1.023 172 V CA -0.647 61.699 62.300 0.076 0.000 0.857 172 V CB 1.665 33.530 31.823 0.070 0.000 0.985 172 V HN 1.091 nan 8.190 nan 0.000 0.443 173 S N 7.605 123.327 115.700 0.036 0.000 2.516 173 S HA 0.459 4.929 4.470 0.000 0.000 0.268 173 S C -2.447 172.159 174.600 0.010 0.000 1.251 173 S CA -0.946 57.262 58.200 0.012 0.000 1.153 173 S CB 1.118 64.318 63.200 0.001 0.000 1.009 173 S HN 0.566 nan 8.310 nan 0.000 0.479 174 P HA 0.723 nan 4.420 nan 0.000 0.297 174 P C 0.511 177.827 177.300 0.026 0.000 1.303 174 P CA -0.108 63.004 63.100 0.020 0.000 0.753 174 P CB 0.550 32.265 31.700 0.026 0.000 1.281 200 E N 6.608 126.807 120.200 -0.001 0.000 2.652 200 E HA -0.050 4.300 4.350 0.000 0.000 0.255 200 E C -1.684 174.914 176.600 -0.004 0.000 0.952 200 E CA -0.869 55.528 56.400 -0.004 0.000 0.947 200 E CB 0.450 30.147 29.700 -0.006 0.000 0.912 200 E HN 0.292 nan 8.360 nan 0.000 0.489 201 P HA -0.221 nan 4.420 nan 0.000 0.216 201 P C 1.313 178.607 177.300 -0.010 0.000 1.153 201 P CA 2.603 65.698 63.100 -0.010 0.000 0.858 201 P CB 0.232 31.921 31.700 -0.018 0.000 0.789 202 K N 0.257 120.651 120.400 -0.010 0.000 2.283 202 K HA -0.156 4.164 4.320 0.000 0.000 0.202 202 K C 1.857 178.456 176.600 -0.003 0.000 1.048 202 K CA 1.321 57.604 56.287 -0.007 0.000 0.948 202 K CB -1.181 31.314 32.500 -0.008 0.000 0.742 202 K HN 0.226 nan 8.250 nan 0.000 0.458 203 E N 0.309 120.507 120.200 -0.003 0.000 2.107 203 E HA -0.039 4.311 4.350 0.000 0.000 0.191 203 E C 2.030 178.633 176.600 0.004 0.000 0.982 203 E CA 0.768 57.166 56.400 -0.003 0.000 0.809 203 E CB -0.096 29.600 29.700 -0.008 0.000 0.756 203 E HN 0.494 nan 8.360 nan 0.000 0.459 204 I N 1.386 121.960 120.570 0.007 0.000 2.179 204 I HA -0.205 3.965 4.170 0.000 0.000 0.242 204 I C 2.471 178.598 176.117 0.018 0.000 1.088 204 I CA 1.105 62.413 61.300 0.014 0.000 1.357 204 I CB -1.474 36.532 38.000 0.011 0.000 1.051 204 I HN -0.053 nan 8.210 nan 0.000 0.409 205 A N 1.252 124.077 122.820 0.008 0.000 1.933 205 A HA -0.213 4.107 4.320 0.000 0.000 0.218 205 A C 2.055 179.654 177.584 0.025 0.000 1.175 205 A CA 1.829 53.870 52.037 0.007 0.000 0.628 205 A CB -0.701 18.297 19.000 -0.004 0.000 0.814 205 A HN 0.435 nan 8.150 nan 0.000 0.444 206 N N 0.513 119.229 118.700 0.027 0.000 2.166 206 N HA -0.074 4.666 4.740 0.000 0.000 0.186 206 N C 1.800 177.361 175.510 0.085 0.000 1.019 206 N CA 1.527 54.605 53.050 0.046 0.000 0.856 206 N CB -0.568 37.932 38.487 0.021 0.000 0.993 206 N HN 0.484 nan 8.380 nan 0.000 0.426 207 A N 0.793 123.655 122.820 0.070 0.000 1.897 207 A HA 0.006 4.326 4.320 0.000 0.000 0.215 207 A C 2.306 179.988 177.584 0.163 0.000 1.181 207 A CA 0.726 52.834 52.037 0.118 0.000 0.620 207 A CB -0.585 18.458 19.000 0.072 0.000 0.821 207 A HN 0.167 nan 8.150 nan 0.000 0.443 208 I N -0.698 119.927 120.570 0.090 0.000 2.226 208 I HA -0.245 3.925 4.170 0.000 0.000 0.245 208 I C 2.608 178.762 176.117 0.062 0.000 1.100 208 I CA 1.601 62.937 61.300 0.060 0.000 1.374 208 I CB -0.151 37.856 38.000 0.012 0.000 1.057 208 I HN 0.262 nan 8.210 nan 0.000 0.413 209 R N 0.930 121.475 120.500 0.075 0.000 2.096 209 R HA -0.234 4.106 4.340 0.000 0.000 0.235 209 R C 2.146 178.514 176.300 0.114 0.000 1.127 209 R CA 1.772 57.919 56.100 0.079 0.000 0.968 209 R CB -1.073 29.273 30.300 0.077 0.000 0.861 209 R HN 0.371 nan 8.270 nan 0.000 0.440 210 F N -0.065 119.892 119.950 0.013 0.000 2.113 210 F HA -0.087 4.440 4.527 0.000 0.000 0.297 210 F C 1.834 177.646 175.800 0.020 0.000 1.103 210 F CA 1.459 59.468 58.000 0.016 0.000 1.248 210 F CB -0.594 38.414 39.000 0.014 0.000 0.999 210 F HN -0.126 nan 8.300 nan 0.000 0.475 211 V N 2.388 122.265 119.914 -0.062 0.000 2.252 211 V HA -0.332 3.788 4.120 0.000 0.000 0.249 211 V C 2.536 178.532 176.094 -0.162 0.000 1.056 211 V CA 2.474 64.677 62.300 -0.160 0.000 1.022 211 V CB -0.991 30.840 31.823 0.013 0.000 0.641 211 V HN 0.610 nan 8.190 nan 0.000 0.445 212 I N -2.116 118.414 120.570 -0.067 0.000 2.928 212 I HA -0.025 4.145 4.170 0.000 0.000 0.266 212 I C 1.504 177.594 176.117 -0.045 0.000 1.234 212 I CA 1.377 62.657 61.300 -0.034 0.000 1.483 212 I CB -0.501 37.516 38.000 0.028 0.000 1.097 212 I HN 0.146 nan 8.210 nan 0.000 0.455 213 D N 2.545 122.899 120.400 -0.077 0.000 2.363 213 D HA 0.208 4.848 4.640 0.000 0.000 0.226 213 D C 1.216 177.440 176.300 -0.127 0.000 1.020 213 D CA 0.478 54.436 54.000 -0.069 0.000 0.892 213 D CB 0.086 40.870 40.800 -0.028 0.000 0.900 213 D HN 0.520 nan 8.370 nan 0.000 0.531 214 A N 0.391 123.090 122.820 -0.203 0.000 2.520 214 A HA 0.454 4.774 4.320 0.000 0.000 0.235 214 A C 1.238 178.760 177.584 -0.103 0.000 1.065 214 A CA 0.353 52.267 52.037 -0.206 0.000 0.764 214 A CB 0.150 19.010 19.000 -0.233 0.000 1.002 214 A HN 0.188 nan 8.150 nan 0.000 0.502 215 G N -0.658 108.096 108.800 -0.077 0.000 2.653 215 G HA2 0.434 4.394 3.960 0.000 0.000 0.265 215 G HA3 0.434 4.394 3.960 0.000 0.000 0.265 215 G C 0.999 175.878 174.900 -0.035 0.000 1.237 215 G CA 0.531 45.605 45.100 -0.043 0.000 0.946 215 G HN 1.176 nan 8.290 nan 0.000 0.522 216 E N -1.560 118.627 120.200 -0.023 0.000 2.153 216 E HA -0.147 4.203 4.350 0.000 0.000 0.194 216 E C 2.443 179.033 176.600 -0.016 0.000 0.988 216 E CA 2.169 58.559 56.400 -0.017 0.000 0.811 216 E CB -0.951 28.741 29.700 -0.012 0.000 0.746 216 E HN 0.817 nan 8.360 nan 0.000 0.466 217 T N -3.279 111.266 114.554 -0.015 0.000 3.107 217 T HA 0.201 4.551 4.350 0.000 0.000 0.249 217 T C 0.753 175.444 174.700 -0.015 0.000 1.096 217 T CA 0.745 62.838 62.100 -0.012 0.000 1.012 217 T CB 0.215 69.079 68.868 -0.008 0.000 0.977 217 T HN 0.239 nan 8.240 nan 0.000 0.527 218 T N 1.142 115.681 114.554 -0.025 0.000 2.901 218 T HA 0.631 4.981 4.350 0.000 0.000 0.293 218 T C -1.494 173.180 174.700 -0.044 0.000 1.084 218 T CA -0.784 61.298 62.100 -0.030 0.000 1.008 218 T CB 2.660 71.506 68.868 -0.037 0.000 1.170 218 T HN 0.210 nan 8.240 nan 0.000 0.509 219 Q N 1.308 121.085 119.800 -0.039 0.000 2.284 219 Q HA 0.439 4.779 4.340 0.000 0.000 0.269 219 Q C -1.745 174.235 176.000 -0.033 0.000 1.026 219 Q CA -0.718 55.063 55.803 -0.036 0.000 0.831 219 Q CB 1.526 30.258 28.738 -0.011 0.000 1.322 219 Q HN 0.449 nan 8.270 nan 0.000 0.419 220 I N 3.595 124.134 120.570 -0.051 0.000 2.312 220 I HA 0.154 4.324 4.170 0.000 0.000 0.290 220 I C 1.392 177.533 176.117 0.040 0.000 1.008 220 I CA 0.015 61.312 61.300 -0.004 0.000 1.226 220 I CB 0.974 38.945 38.000 -0.049 0.000 1.371 220 I HN 0.800 nan 8.210 nan 0.000 0.468 221 T N 2.036 116.626 114.554 0.060 0.000 3.037 221 T HA 0.117 4.467 4.350 0.000 0.000 0.252 221 T C 0.651 175.403 174.700 0.087 0.000 1.073 221 T CA 0.066 62.208 62.100 0.070 0.000 1.091 221 T CB 0.065 68.969 68.868 0.060 0.000 0.935 221 T HN 0.492 nan 8.240 nan 0.000 0.488 222 N N -0.308 118.447 118.700 0.091 0.000 2.405 222 N HA 0.491 5.231 4.740 0.000 0.000 0.274 222 N C -2.253 173.319 175.510 0.104 0.000 1.170 222 N CA -0.666 52.438 53.050 0.091 0.000 0.848 222 N CB 2.354 40.882 38.487 0.068 0.000 1.629 222 N HN -0.017 nan 8.380 nan 0.000 0.481 223 V N 2.023 121.994 119.914 0.096 0.000 2.482 223 V HA 0.406 4.526 4.120 0.000 0.000 0.295 223 V C -1.121 175.002 176.094 0.048 0.000 1.026 223 V CA -0.869 61.480 62.300 0.082 0.000 0.856 223 V CB 1.569 33.456 31.823 0.107 0.000 1.001 223 V HN 0.652 nan 8.190 nan 0.000 0.424 224 D N 3.532 123.949 120.400 0.030 0.000 2.225 224 D HA 0.556 5.196 4.640 0.000 0.000 0.248 224 D C -0.470 175.835 176.300 0.007 0.000 1.096 224 D CA -0.007 54.004 54.000 0.017 0.000 0.863 224 D CB 2.472 43.280 40.800 0.014 0.000 1.156 224 D HN 0.263 nan 8.370 nan 0.000 0.450 225 V N 3.041 122.960 119.914 0.007 0.000 2.638 225 V HA 0.525 4.645 4.120 0.000 0.000 0.306 225 V C -0.056 176.041 176.094 0.005 0.000 1.052 225 V CA -0.704 61.597 62.300 0.002 0.000 0.885 225 V CB 2.035 33.861 31.823 0.005 0.000 0.999 225 V HN 0.387 nan 8.190 nan 0.000 0.424 226 R N 2.972 123.472 120.500 0.001 0.000 2.808 226 R HA 0.776 5.116 4.340 0.000 0.000 0.272 226 R C -2.489 173.812 176.300 0.000 0.000 0.995 226 R CA -1.469 54.633 56.100 0.004 0.000 0.917 226 R CB 0.867 31.169 30.300 0.004 0.000 1.217 226 R HN 0.527 nan 8.270 nan 0.000 0.471 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 227 P CB 0.000 31.700 31.700 -0.000 0.000 0.726